N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide

C12H23N3O3S2 — CID 138485331

IUPACN-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C12H23N3O3S2/c1-8(2)20(17,18)13-6-4-3-5-10-11-9(7-19-10)14-12(16)15-11/h8-11,13H,3-7H2,1-2H3,(H2,14,15,16)/t9-,10-,11-/m0/s1
InChIKeySGOVFMIJJMGGOV-DCAQKATOSA-N
MW321.47 g/mol
LogP0.65
Rot. Bonds7

About N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide

N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide (PubChem CID 138485331) has the molecular formula C12H23N3O3S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide
PubChem CID138485331
Molecular FormulaC12H23N3O3S2
Molecular Weight321.47 g/mol
Exact Mass321.12
IUPAC NameN-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C12H23N3O3S2/c1-8(2)20(17,18)13-6-4-3-5-10-11-9(7-19-10)14-12(16)15-11/h8-11,13H,3-7H2,1-2H3,(H2,14,15,16)/t9-,10-,11-/m0/s1
InChIKeySGOVFMIJJMGGOV-DCAQKATOSA-N
XLogP0.65
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide (CID 138485331) is N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide?
The InChIKey is SGOVFMIJJMGGOV-DCAQKATOSA-N. The full InChI is InChI=1S/C12H23N3O3S2/c1-8(2)20(17,18)13-6-4-3-5-10-11-9(7-19-10)14-12(16)15-11/h8-11,13H,3-7H2,1-2H3,(H2,14,15,16)/t9-,10-,11-/m0/s1.
What are the key properties of N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide?
N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide has a molecular weight of 321.47 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]propane-2-sulfonamide is sourced from PubChem (CID 138485331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).